(3aR,7aS)-2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase编号: 681134
• 分子式: C15H23N3O
• 平均质量: 261.36262
• 单一同位素质量: 261.18411237
• SMILES: n1c(onc1CN1C[C@H]2[C@@H](C1)CC=CC2)C(C)(C)C
• Canonical SMILES: CC(c1onc(n1)CN1C[C@@H]2[C@H](C1)CC=CC2)(C)C
• InChI: InChI=1S/C15H23N3O/c1-15(2,3)14-16-13(17-19-14)10-18-8-11-6-4-5-7-12(11)9-18/h4-5,11-12H,6-10H2,1-3H3/t11-,12+
• InChIKey: KCDFTEKQAMWZDW-TXEJJXNPSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,7aS)-2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC传统名: (3aR,7aS)-2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1,3,3a,4,7,7a-hexahydroisoindole
• 别名: (3aR*,7aS*)-2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

理论计算性质

JChem

• 极化性: 29.12109 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6649473
• LogD (pH = 7.4): 3.1677816
• Log P: 3.388029
• 摩尔折射率: 77.8712 cm^3

Provided by Chembridge

• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 2.95
• LOG S: -2.62